title: Electrostatic modulation of aromatic rings via explicit solvation of substituents.
abstract: Solvent effects are implicated as playing a major role in modulating electrostatic interactions via through-space and polarization effects, but these phenomena are often hard to dissect. By using synthetic molecular torsion balances and a simple explicit solvation model, we demonstrate that the solvation of substituents substantially affects the electrostatic potential of aromatic rings. Although polarization effects are important, we show that a simple additive through-space model also provides a reasonable account of the experimental data. The results deliver insights into solvent structure and might contribute to the development of computationally inexpensive solvent models.
authors.affiliation: EaStCHEM School of Chemistry, University of Edinburgh, King's Buildings, West Mains Road, Edinburgh EH9 3JJ, UK.
authors.forename: Kamila B
authors.initials: KB
authors.lastname: Muchowska
authors.forename: Catherine
authors.initials: C
authors.lastname: Adam
authors.forename: Ioulia K
authors.initials: IK
authors.lastname: Mati
authors.forename: Scott L
authors.initials: SL
authors.lastname: Cockroft